68168
  -OEChem-05261302433D

 53 52  0     0  0  0  0  0  0999 V2000
    3.0447   -3.5608   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -2.5942    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -3.2931    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -1.0992    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.7897   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.4427    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.4610   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.0563    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -2.9086   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    1.7011    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.0591    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    1.8511   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.8010   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    1.0620    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.5641    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.3655   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    2.3478   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    2.8335   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    0.5077    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -3.1054    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -2.7344   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -4.3664    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -3.1920    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.5899    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.9599    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -2.9498   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -1.7093   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376   -0.9435    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -0.5933   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -3.3193    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -4.5452   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.1967    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    1.4408    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -3.0891   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -1.8332   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    2.7095    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.1244    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    1.5993   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    0.0281   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    1.8350   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    2.4137   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.7970   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.4632    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    2.0842    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.5810    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    4.4070   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    3.3741   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.3335   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    2.8699    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -0.5233    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    1.1103    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.5137    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.1846   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 53  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68168

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 -0.29
40 0.15
45 0.15
48 0.15
49 0.15
53 0.4
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 19 hydrophobe
5 10 11 13 14 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00010A4800000001

> <PUBCHEM_MMFF94_ENERGY>
0.4261

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18120091951775206096
12038231 1 18048608023195720383
12422481 6 18338220588922934106
12838863 1 18267005332123688031
12839892 36 18409725153896584104
13122387 1 17327187546217165887
13561361 72 18336541617402800978
13642711 20 16987978596969692418
14251757 5 17543665339654876012
14647877 51 18196935466240753710
15006816 218 18410022030857711165
17093844 170 18410580561041884564
20531524 4 18267048161299791118
20621476 51 18265891552255247817
21344244 246 18410562982679602871
229767 44 18337381730011707810
238918 7 18343864429110140614
5047190 48 18267584805053394340
532947 4 18265330617422450485
9543594 6 18338803316868222678

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
10.28
5.99
1.22
8.65
4.02
0
-2.1
-5.6
-1.37
1.64
1.25
-0.21
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.772

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$