62545161
  -OEChem-05092420583D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.1245   -2.2905    0.4350 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -1.2680   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    1.4885    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    0.6107    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -0.0330   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    0.9544   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535    0.1525    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607    1.5597    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -0.3781   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.7718   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.7087    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -1.9474    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -0.1471    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.9852   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    1.2364    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -0.4397   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.9438    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.7819    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -2.6696   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    2.9113    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189    1.3346   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863   -0.6500    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535   -0.0335   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330    2.3198    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    1.7000    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    1.4535    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    0.0438   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -1.2573   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.6573    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -2.0541   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    1.9089    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    2.8641    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -3.1752   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.9500   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -3.0195    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    3.3766   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    3.3057    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    3.1700    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62545161

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
23
61
66
31
10
37
26
63
48
32
38
12
13
39
21
1
56
20
62
25
52
17
45
34
40
49
36
30
50
53
42
4
51
46
65
64
33
14
6
9
54
15
57
58
44
60
11
55
41
59
47
3
24
43
16
22
28
27
7
19
35
5
29
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.2
11 0.17
12 -0.11
13 0.05
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
26 0.36
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.79
5 -0.57
6 0.06
7 -0.2
8 -0.2
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03BA5D0900000002

> <PUBCHEM_MMFF94_ENERGY>
61.5811

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821729476714322585
10411042 1 17906170647242199546
10595046 47 18271518818891978383
11578080 2 17130403891180897682
12236239 1 18201999911508603405
12403259 415 18040709230366943421
12788726 201 17489316260766205993
13073987 5 18338233868587279251
13167372 99 18200596891564113713
13533116 47 18272931596459060034
13785724 45 17837212567191450118
13955234 65 18042396954772287426
14251764 18 18409162216711760250
14341114 176 18334018276813751301
14464042 87 17989211421553186937
15081414 286 18333447651216235204
15183329 4 17775570819165683605
15196674 1 18410009970173059303
15475509 35 16154257313855026872
15778101 99 18336549442374258788
18335252 114 18340758240448631973
20281389 69 18334575725024972717
20645477 56 18113893896616109533
20645477 70 18343865524437798422
21033650 10 14835863763117737939
21236236 1 18337953502361146275
21267235 1 18339083670879684902
212847 35 18273211997577993113
21421861 104 17823118100218645818
23081809 10 17846210056251966007
23402539 116 17988916761385014735
23402655 69 18271802470862895190
23536379 177 17988640775207936927
23559900 14 18411133650330915690
2916195 48 18408038529198313269
293599 30 18409166632138516181
29717793 49 17489593346560250068
3009799 131 12607397772597001987
335352 9 18410012113820858150
34934 24 18340200903626536894
3545911 37 18408886265115752860
4073 2 18187930645896780691
4340502 62 16443060595235617009
495365 180 17988633125770891138
5104073 3 18114737239272739586
543358 83 18412262848450569882
54446538 1 18342737369820584225
59755656 520 18260546719671355579
633830 44 18336537283185083735
7495541 125 12685092605040542111
8272917 22 18342739611524546174
9996256 80 18412543241486301919

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
15.33
2.69
0.71
18.88
0.08
0
-7.92
0.37
-3.43
0.29
0.36
0.05
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.172

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$