59782689
  -OEChem-04242418023D

 45 45  0     1  0  0  0  0  0999 V2000
   -1.5224    2.1943    0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -1.5630    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    1.7775   -1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -0.4425   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    0.8533    1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -1.8826    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.8527   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.3142    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.8002    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.8811   -0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1121   -1.8629   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -0.3503   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    2.0757   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    1.7351    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.3068   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    0.7609    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.6080    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    1.7744   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.2285    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.6396    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.6273   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -2.1721   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -3.9168   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    2.7387    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -1.4520   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -2.1997    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -2.7589   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    0.3867   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    0.1216   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -1.1717   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    3.0000   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.2509   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    0.2989    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    0.7853    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.3631   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    0.3660    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.1922   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    1.1939    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -0.9754    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307    0.9816   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -1.5424   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -1.5957   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -3.0144   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -4.6865   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -4.2432    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 10  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59782689

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
69
39
84
65
91
12
51
97
68
46
50
22
20
55
89
40
85
59
36
87
26
3
28
19
47
82
54
70
52
32
17
34
24
13
29
77
93
25
62
44
78
4
80
41
33
38
96
86
42
56
30
66
11
35
76
88
94
61
10
83
79
64
8
53
75
21
9
98
5
31
23
58
14
37
95
6
7
60
92
63
90
67
18
81
49
45
27
2
57
74
15
48
16
71
99
43
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.28
13 0.28
14 0.08
15 -0.15
16 -0.15
17 0.28
18 -0.15
19 -0.15
2 -0.68
20 0.71
21 -0.12
22 0.14
23 -0.3
3 -0.68
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.43
40 0.4
44 0.15
45 0.15
5 -0.57
6 -0.57
7 0.34
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
3 7 11 12 hydrophobe
6 9 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0390362100000001

> <PUBCHEM_MMFF94_ENERGY>
66.1492

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17751344115629892453
10759866 29 18188498978019191110
107951 10 17604153606494942659
11014199 57 17692531530254277734
11370993 144 17775292680951320513
11552529 35 17344344703445364371
12422481 6 18121532157314397995
12633257 1 17701843157159542371
12670546 177 17967543350289087356
12990986 174 18266175217644511746
13402501 40 18343022168774875991
13583140 156 17988351684943370552
14251751 18 18410292489470323490
14251751 93 18186517709357093825
14251757 17 18341900632154113154
14251757 5 18263379112583605814
14251764 30 17606704649496932075
14617045 38 18339372880738957271
15163728 17 16810086201646889869
15880784 105 15697708238582716564
17093844 170 18411976923850979698
17913733 40 17058632183847828088
1813 80 17822571732374305172
20775530 9 18126572455454371067
21634736 98 17896322587183304349
23559900 14 18343297072689312608
3052486 1 18259981574641122818
340366 18 18040719156147569773
508706 21 18411697720880716831
56633871 153 18124607628845630635
574716 61 17168155575728752388
602551 16 18410288116850588192
633830 44 16298394530718305636
6437827 68 18193838146254084138
9709674 26 18342450478130438572
9862886 166 18342176631822702050

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
10.22
3.58
1.4
5.61
2.76
-0.04
2.69
1.35
-4.11
0.37
0.41
-0.36
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.198

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$