52892806
  -OEChem-04172421003D

 44 47  0     0  0  0  0  0  0999 V2000
   -0.7471   -2.3126   -1.2452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.1947   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    2.6816    1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    2.1597    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -1.1868    1.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -0.8057    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.3585    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.0974   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045    2.8205   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.4502   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -2.5346   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.8554    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -1.5443    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.0626    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    2.0540   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    0.9677   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    1.4586   -2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -3.2575   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.9033    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -1.0269    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    0.2292    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    1.3889    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.7850   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -3.2886   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -2.6210    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.7501   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.5950    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    3.8017   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    3.0437   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -2.5245    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    1.9453   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.4741   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -3.7804   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -1.3834    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468   -1.6017    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1872    0.6321    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.3175    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.2851   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -3.8415   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -2.6549    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.2231   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.5600    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    3.0875    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    3.1414    3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 22  2  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52892806

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 0.08
11 0.04
12 0.23
13 -0.15
14 0.08
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 0.05
7 0.33
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 7 11 12 rings
6 11 12 18 19 24 25 rings
6 6 10 13 16 20 21 rings
6 8 14 17 22 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0327148600000001

> <PUBCHEM_MMFF94_ENERGY>
82.7507

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16733530634035223727
11963148 33 17898855922805610283
12156800 1 14904199669045572340
12422481 6 18119215490282496192
12592029 89 18189346826058811457
12633257 1 17911778474080956280
12741549 16 17557402307362291451
13140716 1 18049445043238288969
133893 2 17970937507822957773
14955137 171 18342737369488697066
16112460 7 18337972155630986531
18336668 15 18117275853213671506
19591789 44 17760658357680525403
20600515 1 17469579833900302202
20905425 154 18337116657177269606
23419403 2 17900787545126569452
23557571 272 17693937393287977518
23559900 14 18114458973027098803
2818148 4 18052566307651978411
3298306 158 18334575802202197261
460360 51 18190475874314319233
484985 159 13892411133251418404
513532 50 17775279482363721709
5265222 85 18047483493858848884
57091435 65 18410848871907098026
6287921 2 18058160640025971335
9925002 15 18056447716858468831

> <PUBCHEM_SHAPE_MULTIPOLES>
536.91
7.49
4.38
1.73
8.65
1.08
0.28
0.53
0.6
-3.82
0.41
-1.63
-0.79
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.963

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$