60592358
  -OEChem-05052411163D

 50 50  0     0  0  0  0  0  0999 V2000
   -4.9019   -0.0475    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    2.0423    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.7243   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.3998   -0.4717 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    0.0852   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.7701   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794   -0.4297   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.5825   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.4530    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.2890    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.8107    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.7594    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    2.6913   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.4985    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.1721   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.0857   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.5983    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.8591    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902    0.8052   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -1.4707    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -1.9443    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    0.3597    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    3.0553    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    0.9829   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -0.6540   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    2.1385    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    1.7914    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -0.8696   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    3.7049   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    2.3552   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    2.7422   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.2899    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.8491   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.1127    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351   -2.4290    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -2.8857   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0574    1.3025   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757    0.5519   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.5352   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -1.0749    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550   -1.7862   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -2.3548    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -2.3119    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141   -2.4393   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -2.2515    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    1.4342    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.0337    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    4.0116    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    3.1254   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    2.9295    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60592358

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
11 0.03
12 0.08
14 -0.15
15 -0.14
16 -0.18
17 -0.15
18 -0.15
2 -0.36
21 0.14
22 -0.3
23 0.28
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.66
46 0.15
47 0.15
5 0.44
6 0.3
7 0.28
8 0.62
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 7 19 20 hydrophobe
6 10 11 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039C90E600000001

> <PUBCHEM_MMFF94_ENERGY>
71.7646

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201148945522667234
11089746 13 18040712576104320591
11719270 70 18342455933029626694
12107183 9 17831297199592731474
12166972 35 17967535704962483509
12236239 1 17894068511100067435
12403260 363 18410016515708558116
12596602 18 17458631167551436856
12730499 353 10807933782561148262
13533116 47 17676199152701472370
13914758 101 17240757338033908805
14251764 18 18187083958362356446
14341114 176 18408045122041528642
15183329 4 18411143532227464652
21315763 129 18335138678772273117
21315764 268 18335697260775810708
21792934 111 18412826885368600609
21859007 373 17750499715773173589
220451 1 8646772183878137921
23402539 116 18413386553682041071
23559900 14 18412544335800525147
2838139 119 18113329800624085733
3004659 81 18336270119471634084
345986 75 17533194420578882824
34797466 226 15626230151528440568
351380 180 18410295821942691866
3545911 37 18131075922369772054
3633792 109 17677602086979289539
4073 2 17532097270698082410
5104073 3 18264779924561601746
5283173 99 18333728001628691925
59755656 520 17458339780212986187
6371009 1 18412541002953713832
67856867 119 18338515365107112332
9981440 41 18337398145298053259

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
17.76
2.48
1.04
1.16
1.58
-0.01
-2.91
-1.33
-0.24
-0.03
-0.92
0.21
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.395

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$