52781029
  -OEChem-05042411113D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.1155   -1.6571    1.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -2.0060   -1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -0.0151    0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4232    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -1.6687    0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    1.1415    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.4048    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    2.4226    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -0.7620    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.9616    0.6730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2690    2.1694    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.3142    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.9026   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.4312   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.8723   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -3.3981    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    0.2334   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -0.9335   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    1.8946    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    2.2103   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.5913   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    1.6608    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    1.9765   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.2907   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.7018   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    0.7265   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    1.6888   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    1.1911    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    1.4243    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    0.5242    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    2.9071    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    3.1485    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.3381    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -1.0927   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    1.8108    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -2.3439   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -3.4779    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -3.8350    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -4.0236    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    0.6208   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -1.4549   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.8561    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    2.4312   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -1.6014    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -2.4158   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -1.7335   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    1.4459    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    2.0087   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    1.5184   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.7713   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    2.6279   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.5542    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52781029

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.36
11 -0.14
12 0.54
13 -0.15
14 -0.15
15 0.57
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.48
22 -0.15
23 -0.15
24 -0.04
25 -0.15
26 -0.15
27 -0.15
28 -0.01
3 -0.28
34 0.37
35 0.15
36 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
6 0.14
7 -0.14
8 0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 3 24 26 27 28 rings
6 11 19 20 22 23 25 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03255FE500000004

> <PUBCHEM_MMFF94_ENERGY>
60.6532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18336840731240341149
11112241 14 17702088356689782880
11513181 2 18059023782734959270
11578080 2 17971179332062863397
12422481 6 18191333535626730816
12467345 10 16916776443999036942
12596602 18 16056880269021364264
13402501 40 18410854378360964184
13761468 95 15887743103911728134
14787075 74 18343582923799568392
14840074 17 18041290910630823524
17357779 13 18411416211079628007
17857418 61 18410854378287728236
20511986 3 18341604863905965381
20715895 44 17894906300342391012
21304303 282 15431700010246365581
21304303 64 17967814934135301117
21623110 236 18411426089620654880
23559900 14 18270391836094799192
350125 39 18116442625237478299
392239 28 18270120098404267920
463206 1 17984413303428787839
6036956 94 18261966257148443900

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
11.78
3.26
1.65
10.85
0.85
0.03
-2.22
2.56
0.26
-0.6
-1.15
-0.05
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1171.529

> <PUBCHEM_SHAPE_VOLUME>
304

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$