40441327
  -OEChem-04262407123D

 46 47  0     0  0  0  0  0  0999 V2000
   -0.2207   -3.2387   -1.0402 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.0057    0.1406 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0257   -1.4048    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.5537    0.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.7455    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -1.4130   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.0109    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -2.1454    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.7554   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    1.8342    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.0013    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    2.6537   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -2.0580    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -1.3294   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    0.1549   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.6606    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    1.0209   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029    2.0327    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    2.3928   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.8987    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.0691    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    0.8063   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    1.7514    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.8955   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -1.3544   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.0016    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.4981    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -3.1760    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -2.2149    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.1579   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.0414   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    2.5171    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    1.3784    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    2.0200   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    3.1552   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591    3.4206    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.8582    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.9031    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -3.1374    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -1.4927   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -1.7610   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -0.0043    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.6414   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    2.4266    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    3.0672   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    3.9670    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
40441327

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.38
11 0.5
13 0.3
14 0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.96
20 -0.15
21 0.45
3 -0.66
37 0.37
4 -0.73
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.5
6 0.5
7 0.3
8 0.3
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 cation
1 2 donor
1 4 donor
6 15 16 17 18 19 20 rings
6 2 3 5 6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
026915EF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.487

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18192986252528733972
10411042 1 17473545127754782570
10498660 4 18334285445085360381
12390115 104 18339936990565611608
12596602 18 17168135784350751273
12633257 1 18046053874822340627
12788726 201 18118952831447804443
14251764 75 18270690748944660689
14508225 48 17479161420454348215
14713325 29 18263650721846461939
14739800 52 18264470932320373280
14765038 42 18201176389657651561
15196674 1 18409729517604046563
17834072 32 18337954472311137453
20101258 96 17617101746907168786
21304253 335 18261397784451518564
21652331 79 18334858273563808453
21734292 116 18338234864650680089
21864079 5 18336541608459379891
23227448 37 18411137992373800207
23559900 14 18129374909352374282
2838139 119 18341328981266603428
5104073 3 18186802465509802530
5283173 99 18342459296458049936
59682541 35 18261125088915514425
633830 44 18270957925716150119
636775 72 17834956748459689264
7064713 232 18260552220791096476
7288768 16 18040156201956612017
7808743 9 18338794619480080152
9981440 41 18260829323380310699

> <PUBCHEM_SHAPE_MULTIPOLES>
400.5
11.88
3.88
0.89
10.35
0.27
0.06
-11.89
0.11
-0.38
0.44
-0.18
0.17
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.699

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$