53092412
  -OEChem-04182408443D

 52 55  0     0  0  0  0  0  0999 V2000
    2.7883   -0.1395   -1.6570 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    1.9458    2.6668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.5804    0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -4.2294    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    2.9888    0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    2.8507   -1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.2931   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.5316   -0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.9614   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -2.6204    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.4266   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.7341    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -1.1854    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    0.0726   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -3.4028    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -1.9423   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -3.5333    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -0.8279   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.4227   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    0.4540   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -2.0621    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -1.6807    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -0.1993   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996   -0.0159   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    2.2514   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    2.8985   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.9444    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    2.4140    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    3.4310   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.3703    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    3.3875   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.8572    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.8534   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -3.6147    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -2.5535   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -4.3773    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996    1.4121   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -3.0418    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -2.3726    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.6184   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -0.1539   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -0.7663   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    0.8186   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6778   -0.8752   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917    0.6988    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118    0.4467   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    2.2719   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    3.9015   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    3.8743   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.9565    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    3.7702   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.8225    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53092412

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.24
10 0.03
11 0.65
12 0.42
13 0.08
14 0.12
15 0.62
16 -0.04
17 -0.14
18 -0.04
19 -0.14
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.14
25 0.57
26 0.34
27 0.08
28 0.19
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.37
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
6 -0.57
7 -0.23
8 -0.62
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 1 7 11 16 18 rings
6 13 14 19 20 21 22 rings
6 27 28 29 30 31 32 rings
6 7 8 10 11 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032A203C00000001

> <PUBCHEM_MMFF94_ENERGY>
94.6019

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 15939754616652045534
13402501 40 18339927120593634980
13617811 41 18187084001112388725
14931854 50 18337685122100833950
14932702 115 17981321192973502512
15968369 26 17974536188038090892
17093844 170 18267305524467537124
20642791 35 18410290303421536303
20764821 26 18265327494411169996
20775438 99 17833222612183668967
21344244 246 18194949963538066327
23559900 14 18261675956429716349
238918 7 18054773238454201000
3298306 158 18127127708968082449
4093350 32 17560813156125244559
508706 21 17834963344389122046
5265222 85 17689443006244533828
532947 4 18339078319571733239
5776283 40 18191321570660441652
6823239 73 18410568483393758545

> <PUBCHEM_SHAPE_MULTIPOLES>
616.7
11.67
5.74
1.5
13.99
0.15
0.41
1.83
-3.06
-5.32
1.33
-1.48
-0.75
1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.962

> <PUBCHEM_SHAPE_VOLUME>
342.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$