58461027
  -OEChem-10101916103D

 28 27  0     0  0  0  0  0  0999 V2000
    1.0562    2.0988    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.2662    1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -0.5471   -0.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.0874   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    1.4239   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -0.6993    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.3166    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.7878   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -1.0467   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.0209    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    1.2493   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    1.6320   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.8569   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.1269    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.1223    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.3867    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.4464   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -0.5920   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.8745   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.0731   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -1.9554    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.3225   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.4687    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    0.2431    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    1.7775   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    1.0235   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    1.9295    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    3.0429    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58461027

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.57
20 0.37
28 0.4
3 -0.73
4 0.06
5 0.28
6 0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
037C0B6300000001

> <PUBCHEM_MMFF94_ENERGY>
14.5669

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16763160165953197782
12932764 1 18260553337825113895
14390081 3 18407758149306218973
15775835 57 18259988162899278781
16945 1 18342183236706787511
19973954 147 18341054133028733069
20653085 51 18341630221292316203
21040471 1 17386853983270030722
21524375 3 17621878016864943352
230 275 18188204420097031245
23235687 12 18130223877735042919
3248919 1 17918276476073445975
5084963 1 16877932880112536531
549884 4 18410020935324747397
63268167 104 18411707586066875305

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.61
1.61
1.16
3.32
0.8
0.09
0.59
0.19
-0.06
-0.14
-0.61
-0.25
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.416

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$