71267662
  -OEChem-05122405103D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6380    0.1498   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -0.5516    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463   -0.3909    1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    2.7965   -0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -1.1746   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -2.0391   -0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    1.1454   -0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -0.3144    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    1.4751    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -1.3081    0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1747   -1.1106   -0.6465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2754   -0.7195    0.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9133    0.4676   -0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7995    1.8153    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -0.1375   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -2.2952   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -0.6943   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.1647   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8780    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.5248    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -0.2696    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    0.5880    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -2.3516    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.8832   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -1.4555   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.5569   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    2.1048    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.8095    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.0123    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754    0.0069    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -3.2642   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    3.6461   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.3040   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.9329    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    0.9596    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    1.3521   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -0.7368   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -1.0877    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819    1.0409    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999   -0.0218    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    1.3905   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267662

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
20 0.37
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
34 0.15
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 cation
1 8 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 9 19 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 9 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043F754E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.2941

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.817

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17385444344796079852
12236239 1 17132120130301107359
12403259 226 18055626476477525163
12403259 415 18201993348282098088
13140716 1 18197782321568240578
13288520 33 15285355141221873187
14466204 15 18410570657005828440
14790565 3 18410857685670814172
15081414 286 18131078108592320284
15099037 51 18343018926243216718
15196674 1 18340485560894595110
1601671 61 18411698760362561148
17093844 174 18411409631854310504
19049666 15 18189622640353327043
19784866 170 18410291380946618270
21033648 29 18129646578464938096
21236236 1 18412824655774346624
21267235 1 18411704321838846278
21279426 13 18268994181359845126
22182313 1 18271254802677497894
23402539 116 14836405834976306410
350125 39 18127411378662999447
4463277 17 18411417337278918360
5104073 3 18263366884479177802
7226269 152 17917711310138446408

> <PUBCHEM_SHAPE_MULTIPOLES>
404.37
12.93
2.1
0.97
20.94
0.48
0.21
2.84
2.7
-1.51
-0.43
-1.03
-0.1
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.198

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$