157919
  -OEChem-05082406253D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.7925   -0.8652    0.5280 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.5164   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.5137   -0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.7496    1.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.9709   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.5415   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    2.6756   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.8118    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.4512    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.9829    0.2077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7650    0.1729    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -0.5950   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -1.5494   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.1805    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    0.0152   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.7775    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.8392   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.9299    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    2.2845    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    2.1533   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    3.7066   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.7176   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    1.8831   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.0877    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.7899    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9682    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.1779    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -1.9547    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -2.3475   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.5699    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.9991   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    0.3592   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.7818   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.0385    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.7704   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.9066    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157919

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 0.28
11 0.27
12 0.08
13 0.28
14 0.27
15 0.28
16 0.19
17 -0.15
18 -0.15
2 -0.56
3 -0.36
34 0.36
35 0.15
36 0.15
4 -0.9
5 0.14
6 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000268DF00000002

> <PUBCHEM_MMFF94_ENERGY>
45.2977

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338784634119279170
10366900 7 18411133679535876490
10498660 4 18409728426682756244
10608611 8 18342172224542554758
10646746 165 18412262805548298316
10670039 82 18261122855042007500
11132069 177 18412262856507650581
11265709 11 18123467443803539383
11595378 159 17894624833961051672
11715629 250 18343857823355318174
12173636 292 18337666395879944541
12236239 1 17458346355443295518
12390115 104 18128552487275773777
12596602 18 17095526253019402456
13081056 2 18272373083486365190
13140716 1 18120939670580906427
13764800 53 18411699850777728816
13897977 58 18335707156095058804
14289901 80 18187367610265208650
14420673 8 17757823430194531962
14787075 74 17823419481794136835
15196674 1 18410856525290607212
18186145 218 17131827668803263314
19862831 5 12607402178573856822
200 152 14490467608015080835
20510252 161 18341052926211364969
20645477 56 18339085878302587765
20645477 70 16845302614112342510
21652331 79 18410574015416753744
22182937 141 18128824044862015137
2297311 6 18339657701542547694
23402539 116 18412820313952696951
23503958 25 18342735213309249400
23557571 272 18342187660633852980
23559900 14 18196934362286491846
2748010 2 18050019796558496407
3009799 131 18261942030165380463
3524813 1 18130498721298118544
474 4 16951422094783819892
5104073 3 18336829684537048786
5281201 14 18131641075725598052
7097593 13 17536575327817554586
7808743 9 18195805396237041512
90316 7 17676764262759803269

> <PUBCHEM_SHAPE_MULTIPOLES>
346.44
9.42
2.31
0.93
6.97
0.74
0.12
1.49
0.84
-2.21
-0.17
0.86
0.09
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.383

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$