5463791
  -OEChem-10101915593D

 31 31  0     1  0  0  0  0  0999 V2000
   -4.6877    1.4685    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.3616   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1511    0.1350    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.1371   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.4127    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.0581   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.8793   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    0.2236    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.9315    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    1.2082   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -1.1064    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.0335   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.1239   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.1169   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.3355    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    1.2161    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -1.2153   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3081   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.0620    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    1.4824    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -0.4066    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.2308   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -2.1984   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -2.2134   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -2.4000    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.7032    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    2.1120   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    1.8750   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.0077    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.7983   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -0.2600   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
36
37
21
22
20
38
6
45
50
17
4
52
27
40
10
31
11
41
3
26
25
49
51
29
46
35
18
5
47
19
14
15
2
8
30
24
39
48
43
33
34
13
7
16
23
12
42
44
9
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
26 0.15
27 0.15
28 0.4
29 0.15
30 0.15
31 0.15
5 0.14
6 0.28
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00535EEF00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2807

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18273498996046020603
11471102 20 18040156219273715160
11543360 7 18263081166085171611
12346177 29 16486961943197144055
124424 183 17275382110401903569
12932764 1 15647041694765763963
13167823 11 18409448115594645023
13760787 19 18411419526910542039
14123238 8 12324244970716260521
14252887 29 14333416644685680982
15242433 33 18411419509725281111
15375358 24 16056878030984518551
17834072 33 18333731351359862351
18186145 218 16950558900091930994
18915474 69 18340767138903184550
19422 9 18410008875072378463
1986462 14 18059853995886742175
20279233 1 15482672389998909629
20281475 54 18410002247901027899
20432913 95 13614527358847533750
20645477 56 14779552308927827378
20645477 70 18040434356786991922
21119208 17 18410576184174706692
22485316 2 18201717375036732146
23402539 116 18409444800022005588
23402655 69 18334579048907367876
23557571 272 17346601816429286728
23559900 14 17775001315102607944
26918003 58 12895352187708034583
300161 21 18413100675767661720
4047638 21 16515688849220672152
42 15 11455896857717645864
522135 26 18187364316046261482
5281201 14 17023181587535932726
5374978 207 8790885185726027999
58051976 100 18411698811722820847
633830 44 17676205775329805307
77779 3 18334859437194010019
8272917 22 18263365802147697922
9882013 296 9079115566067159955

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
10.36
1.4
0.9
5.65
0.21
0.01
-0.32
-1.67
0.41
-0.17
-0.25
0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.414

> <PUBCHEM_SHAPE_VOLUME>
156.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$