4458
  -OEChem-10271506533D

 29 28  0     0  0  0  0  0  0999 V2000
   -4.0106   -1.2751   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.7379   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    1.5764   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.8266    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    0.1790   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.6386   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    1.0480    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -0.1089   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.0130   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -0.3120    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.0203    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    2.7789   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.5628   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    1.9233    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    2.2505   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.1828   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    2.0905    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.8456    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.4243    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -0.2401   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.7762    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -2.2235   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -2.1161   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -0.4284    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    0.7059    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.9951    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -0.6142    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.9780    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -0.4311   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4458

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.42
16 0.15
2 0.14
20 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000116A00000002

> <PUBCHEM_MMFF94_ENERGY>
10.0956

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.391

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056615278166045825
14350558 41 18410857689290112983
15757776 16 18114462361534320604
17834072 14 18262780922133097596
20201158 50 18260268593898392563
20361792 2 17968671435859217740
20645477 70 18189052156837468647
20653085 51 11169919359353224124
20671657 53 18040990739386809439
20711985 344 17387414523804912612
20742870 56 18040707095910524319
20871998 22 18409167692815940974
23500284 5 18342747277793074059
23532345 11 18200588077721133576
23552333 60 18269284627863990101
9882013 296 14333122022729648759

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.48
1.92
1.23
2.01
0.05
0.49
4.03
0.14
-0.14
-0.39
-0.33
-0.24
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.045

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
