53092279
  -OEChem-04262421393D

 52 55  0     0  0  0  0  0  0999 V2000
   -2.9112   -0.1624    1.8166 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.5770   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    2.9830   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -4.2659   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.8741    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -2.3228    0.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.9728    0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.5408    0.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    0.0913    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -1.1707   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.7319   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -2.6291    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -0.3851    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    0.4841    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -2.0401   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -1.6473   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -1.4461    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -3.5508   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.4318   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.2654    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.0338    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    2.9022    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.9804    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    2.9275   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    2.3909   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -0.8661    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    3.4164    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    2.3432   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    1.8630   -2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    3.3687    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    2.8320   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -3.6128   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -2.8437    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.4459    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -3.0228   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -2.3335   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.6219    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -4.3940   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   -0.8196    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    0.4978    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.7510   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.9076    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.2727    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -2.5940    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936   -0.4345    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    3.8671    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    1.9276   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    1.4817   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    1.0381   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    2.6546   -3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    3.7540    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    2.7948   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53092279

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
17
87
65
69
14
53
78
68
85
23
8
32
3
57
39
79
71
42
59
75
61
102
73
72
63
50
19
62
13
97
91
6
96
41
80
101
33
26
11
92
51
100
105
46
81
31
44
37
90
98
18
86
28
36
104
74
64
77
20
88
94
103
9
16
25
2
27
24
30
10
93
55
70
84
76
38
56
67
49
12
52
82
89
95
48
29
5
35
83
45
21
43
22
4
66
54
47
99
106
34
40
7
58
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.24
10 0.08
11 0.42
12 0.03
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 0.65
18 -0.14
19 0.62
2 -0.36
20 0.57
21 0.14
22 0.34
23 -0.04
24 0.08
25 -0.14
26 -0.05
27 -0.15
28 -0.15
29 0.14
3 -0.36
30 -0.15
31 -0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.15
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
51 0.15
52 0.15
6 -0.23
7 -0.55
8 -0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 6 17 23 26 rings
6 24 25 27 28 30 31 rings
6 6 8 12 17 18 19 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
032A1FB700000001

> <PUBCHEM_MMFF94_ENERGY>
97.6639

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18270126712797094838
108634 29 18197784293496312974
11014199 57 18122913297852501938
11135609 187 18048587132823861821
12156800 1 17975090419344499491
12422481 6 18190489150274561809
13402501 40 18337394829419367065
16993438 75 18336266738941806739
20764821 26 18338237055057081697
22113638 7 16899890384958972365
25019877 29 17632312172524337127
25265897 201 17270925824177003567
3052486 1 18187651263080313058
35225 105 17825077399326003301
437795 51 18191013505815599205
4409770 3 18336823091957472934
469060 322 16733274464820781975
5080951 261 18042382700165857736
508706 21 18409162195120827327
7237137 82 18262252062105329196

> <PUBCHEM_SHAPE_MULTIPOLES>
603.39
10.84
5.89
1.52
14.98
1.06
0.51
0.94
-1.45
-6.5
0.7
-1.35
-0.79
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1298.81

> <PUBCHEM_SHAPE_VOLUME>
333.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$