49795676
  -OEChem-04252410233D

 33 35  0     1  0  0  0  0  0999 V2000
    1.8082    1.9013    0.5464 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -2.2768    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -0.3996    0.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -2.0445   -0.6182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -1.0223    1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6806   -1.1830    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.7862   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.0343    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -0.1793   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -1.8025   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.3334    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   -0.5021   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    1.1603    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.9362   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.2333    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.3977   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    1.7654   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    1.7430    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   -0.3536   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    0.9861   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.6588    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    0.3302    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.3755   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.7103    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.5605   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.9837   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.0908    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    3.2982    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.0340   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    2.4660   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    2.7859    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021   -0.9430   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563    1.4397   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795676

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 0.08
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
22 0.27
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 0.6
6 0.01
7 -0.2
8 -0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 donor
3 3 4 6 cation
5 3 4 6 7 10 rings
6 8 11 12 15 16 17 rings
6 9 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02F7D25C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.1427

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409163277727243317
10646746 165 18335424573301589814
11089746 13 18408595960055423262
11128504 68 14979953705190867024
11552529 35 13190924050449295201
12011746 2 18335699429465003709
12077114 3 18409732897500728434
12403259 415 18201719599740251056
12596602 18 14635164412020024445
12670546 177 17489303113791801519
13103583 49 12252189507198578229
13402501 40 18410008819232964205
13464514 151 18266463109455005675
13583140 156 18335708277298366274
13740256 8 9295281755374476414
14123255 352 18335139778056859053
14251764 38 18410578408989618869
14251764 75 17764873490272867697
14252887 29 13045940179736375674
15003188 100 18410845594984429029
15196674 1 18412545401031789024
15209294 21 17312818286066846026
15375462 189 10881406447510193930
17349148 13 15985111799323326974
17780758 139 11602814700990764605
1813 80 12823288018396982147
19141452 34 8718823202643122897
193927 3 12031781504799215349
200 152 17275386495262851923
20281475 54 9150878491057552171
20300324 65 18131348605558873189
20645477 56 18261119547769534787
20645477 70 17846226518730256254
21033648 29 18341607161386317448
21150785 3 11815617532692160040
21503847 285 16877667894095459548
221357 26 18201996625474097729
22950370 63 8862937303511874342
231179 274 18333450915475067474
23402539 116 18202559562426189564
23402655 69 18130786724588117517
23557571 272 18261683670175382691
23559900 14 18340208493003008818
2838139 119 18409159991750142972
341906 21 18186523223931604020
351380 180 18412542106728400652
3545911 37 18334862722749162963
4028521 119 18409163295017557477
474 4 18335421236275726117
5104073 3 18187086117855499803
5924683 9 12685390577578006521
6328613 192 18260276269975706772
633830 44 17968094270181380998
83771 10 9151169852890754975
9981440 41 18334573538596644827

> <PUBCHEM_SHAPE_MULTIPOLES>
388.49
11.57
2.31
0.98
3.11
0.17
0.01
5.46
-2.32
-0.85
0.13
-0.69
-0.21
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.152

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$