56370778
  -OEChem-04262420283D

 53 55  0     0  0  0  0  0  0999 V2000
   -4.1285    0.4401    0.1931 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -2.0888    2.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    0.3903   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    0.2024    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.7027    2.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    1.9126   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    1.8748    1.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    0.1574    0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -0.5248   -1.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -2.7218    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.5746   -0.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    3.7632    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    3.6777    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    2.4505    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    2.8003    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    1.8475   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.5038   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.7217   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    2.2684   -2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    2.0050   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -1.2643    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -1.1463    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -2.1800   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -1.0949   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    1.0132    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -2.5533   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -2.0108   -2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -3.2527    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -2.4706    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    3.8472   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    4.5703    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.1782   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    4.6547    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    2.2401    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    3.3920    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.5888   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    2.4559   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    2.2138   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    3.2970   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    1.6140   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    3.0305   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    1.7716   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.3282   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.9434    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -0.6792   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.5694    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.4154    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.6994    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -3.2651   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -2.3001   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -3.3814   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -3.8854    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -3.9022    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  5 29  2  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 51  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56370778

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 -0.55
11 -0.34
12 0.06
14 0.63
15 0.25
16 0.18
17 0.01
18 -0.01
2 -0.29
21 -0.15
22 0.24
23 0.12
24 -0.15
25 0.26
26 -0.15
27 -0.15
28 0.29
29 0.57
3 -0.65
37 0.42
4 -0.65
44 0.15
45 0.15
49 0.15
5 -0.57
50 0.15
51 0.37
6 -0.79
7 -0.7
8 0.05
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
3 16 19 20 hydrophobe
3 8 11 22 cation
3 8 9 17 cation
5 7 12 13 14 15 rings
5 8 9 11 17 22 rings
6 18 21 23 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
9

> <PUBCHEM_CONFORMER_ID>
035C265A00000001

> <PUBCHEM_MMFF94_ENERGY>
43.272

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.418

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18200580415926861811
10708813 3 18118403947448148700
12156800 1 14939338634566187800
12539773 59 18410572907309962927
12553582 1 18269838790324912292
12788726 201 18342746203851231656
14840074 17 18271537416353623153
14931854 50 18410293656963021708
19026451 147 17337842247307882190
19319366 153 18333728031097363923
20531524 4 17329431056860709384
20715895 44 17326881882323027325
20764821 26 17975412739265321552
21315764 21 17606366982866546917
21864079 5 18335984177227918654
238918 7 15237762359670136146
3493558 16 17678731242518926781
35225 105 18272375217795520164
445580 8 18271248214419140073
463206 1 18122638398581874436
469060 322 16372423707670667803
474 4 18114176441166790346
6287921 2 16835159374306125497
7288768 16 17677059052330063210

> <PUBCHEM_SHAPE_MULTIPOLES>
557.01
9.19
4.76
2.52
2.13
1.89
-0.51
3.21
-2.9
-0.06
1.03
0.91
-0.64
-3.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1141.464

> <PUBCHEM_SHAPE_VOLUME>
323.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$