57308684
  -OEChem-04202401453D

 49 52  0     1  0  0  0  0  0999 V2000
   -1.3579   -1.1493   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -1.8464    0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -2.7362   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    2.2962    0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.2336    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -4.6959    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    2.9906   -1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    2.1421    2.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.6576   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.0331   -1.7770 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2676    0.4936    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3874    1.4157   -0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5277   -0.8236    0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7365    1.0101   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.8002    0.8761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8381    0.0705    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.4261   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    1.2562    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -2.2111    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.5386    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    1.2482   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    0.4643    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.3507   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    1.7044   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -4.0003   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    2.5543   -2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.1445    2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -4.4244   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.7229    4.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    0.8901    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    2.4835   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.6136   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.8804   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -0.3906    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.8653    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -2.1777    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.8340    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    1.5239   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    0.0931    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.3880   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    1.1137   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    1.7048    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.8030   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -4.4361   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -5.4331   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -3.7427   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    0.7236    4.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    1.4294    4.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.2702    4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57308684

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.26
10 -0.49
11 -0.05
12 -0.05
13 0.65
14 0.46
15 0.14
16 -0.14
17 0.1
18 0.57
19 0.28
2 -0.68
20 0.08
21 -0.15
22 0.06
23 -0.15
24 0.09
25 0.66
26 0.42
27 0.66
28 0.06
29 0.06
3 -0.43
30 0.1
31 0.1
37 0.4
38 0.15
4 -0.57
42 0.15
43 0.06
5 -0.23
6 -0.57
7 -0.57
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 10 13 15 16 17 rings
6 16 17 20 21 23 24 rings
7 1 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
036A760C00000001

> <PUBCHEM_MMFF94_ENERGY>
101.8125

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.321

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16197011951986313186
12160290 23 17831836307602839727
12788726 201 17760645171608817574
13134695 92 17412726333827368065
13583140 156 17917702492691789723
14955137 171 17241873308261433992
17980427 26 17414394443612287344
1813 80 17621044161970711575
18785283 64 18261117313959370366
20600515 1 16159308328417834484
23352939 185 17761230825038816982
23419403 2 17548668821766684556
23559900 14 18045781192118087821
2748010 2 17393576131121474695
3552219 110 17552367575131797298
469060 322 12037688223118953128
59554788 248 17896297216800496317
6442390 28 18268716189337853923

> <PUBCHEM_SHAPE_MULTIPOLES>
539.89
7.05
4.41
3.02
10.09
7.32
2.76
-6.52
-0.05
-4.04
-1.82
-3.69
-1.75
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1169.984

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$