53383606
  -OEChem-04262423363D

 74 76  0     1  0  0  0  0  0999 V2000
    4.0184   -0.0708   -1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.3006    1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.6371   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.6999   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    2.1439    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.2232    1.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.7227   -1.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.0259    0.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    1.5074    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6266    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -0.2801    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    1.7594    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0524   -1.5887    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.5466    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    0.9292    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.6752   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.5905   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.9907    2.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.1113    2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    2.4758   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.5874    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -2.6907    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.6379   -3.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -2.2417   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -3.3952   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.3076   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    0.1393   -4.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -2.8812   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.8568   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452   -4.0249   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    1.1885   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    1.6536    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.0566    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.8516    2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    2.0015    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    2.0012   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -0.3799   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    0.5096    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    2.8043    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -2.4662    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -1.6086    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -2.1727    2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    1.8915   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.5419   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.3084    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.3799    3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -2.6668    3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.8193    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.0795    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -0.8560    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -3.1902    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.4505    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.5814   -3.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336   -1.6863   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.7114   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -1.7059   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -1.5277    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -4.0843   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -3.9614   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    3.4005   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.9937   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -0.2681   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.1078   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    1.1939   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4144   -3.6351   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9969   -4.6939   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    0.8370   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1520    1.3686    3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 33  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383606

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.03
12 0.06
13 0.14
14 -0.29
15 0.57
16 0.66
17 0.06
18 0.3
2 -0.57
20 0.57
23 0.28
26 0.48
29 -0.04
3 -0.57
31 -0.15
32 -0.04
33 -0.15
34 0.18
4 -0.57
42 0.15
5 -0.28
55 0.37
6 -0.47
7 -0.73
70 0.15
71 0.15
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
16

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
3 19 21 22 hydrophobe
3 24 25 28 hydrophobe
5 5 29 31 32 33 rings
5 8 10 11 13 14 rings
6 6 8 9 10 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
032E91B600000003

> <PUBCHEM_MMFF94_ENERGY>
44.8508

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.918

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18334860459375101623
11479125 193 14636578517006529351
12596599 1 18342453734053285017
12655364 74 11750932227805522254
12788726 201 18043830705350678844
14295343 760 17775288322350968559
14840074 17 18041574546598543657
15021287 119 17023181557761390010
19319366 153 17168151121889831938
20764821 26 18187359947758618294
244849 19 16774078474951287527
3052486 1 18334856116947309687
508706 21 18130788984052684815

> <PUBCHEM_SHAPE_MULTIPOLES>
660.4
11.88
4.13
3.54
4.14
1.53
-1.86
5.23
-4.17
7.19
-1.51
-2.79
0.86
-3.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.372

> <PUBCHEM_SHAPE_VOLUME>
378.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$