8256889
  -OEChem-04252407533D

 48 51  0     0  0  0  0  0  0999 V2000
    1.0098   -0.7830   -2.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -3.2668    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934   -1.0702   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.3927   -1.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.5669    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461    1.2719   -0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -1.7014    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -0.2962   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    2.3238   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    1.8977    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    0.0729   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -2.5152    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -2.1089    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -2.1363    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -1.0921    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    3.6520   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    2.8288    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -1.7197    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -2.2016   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    4.5700   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    4.1592    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -0.3889    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -0.8754   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -1.3603    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -1.8420   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -1.4213   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.5683    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0819   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.8037    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -0.0827    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785    0.6724    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -3.5613    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    1.7042   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.9794   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    2.5231    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.6733    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -2.5315   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    5.6051   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    4.8750    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -0.5672    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -1.4346   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -1.0652    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -1.8920   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.1308    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    0.2653   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    1.5493   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    0.6389    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -0.5813    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 31  3  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  2  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 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256889

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.18
11 0.63
12 -0.18
13 0.47
14 0.03
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.48
31 0.36
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.63
6 -0.56
7 0.03
8 0.44
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 14 18 19 24 25 26 rings
6 15 22 23 27 28 29 rings
6 4 5 8 9 10 11 rings
6 9 10 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
007DFD7900000001

> <PUBCHEM_MMFF94_ENERGY>
107.5428

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18339916027025555178
10439779 11 18413669098295765961
12166972 35 18201439250672920691
12788726 201 18407760331371229424
13004483 165 18338227155173535842
14466204 15 18409449176804572833
14849402 71 18263931106486651601
14955137 171 18193296293164294362
15210252 30 18261394511586393556
15238133 3 18260557727223739975
15849732 13 18202567297884121639
1601671 61 18335980952008315506
17980427 23 17774720990960932599
18365409 1 16843873381813569159
20642791 178 17824553095493716166
21033648 29 17916855936814938075
21298829 104 18270967839434540641
24771293 8 18127961113265600536
24893992 56 18334296488242921915
3178227 256 18335997411024016681
58260988 647 13840815575392197536
6081469 158 17988933236352288414
6086070 43 18411979205000873183
70251023 43 18192431857934480042

> <PUBCHEM_SHAPE_MULTIPOLES>
605.41
12.23
4.58
1.58
14.14
5.46
0.36
-1.4
-0.98
0.24
-0.53
-0.62
0.24
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.463

> <PUBCHEM_SHAPE_VOLUME>
320

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$