522345
  -OEChem-12061804023D

 56 55  0     0  0  0  0  0  0999 V2000
    8.1233    0.6959   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    1.6878    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.7398   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.9221    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -0.9280   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.7497   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369   -0.7530   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.9532    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0303   -1.0064   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -0.8246   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045   -0.1578    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3497    1.3682    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -0.9432    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -0.7434    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -0.9286    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2967    1.8452   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6911    2.0753    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.7055    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.6995    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233    1.9836   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -1.4571   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    0.2625   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -1.9213    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -0.1996    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -0.2091    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -1.9291    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -1.4718   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.2522   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -1.4427   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987    0.2556   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -1.9446    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.2191    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -2.0630   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7763   -0.8643   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -1.5870   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.1470   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509   -0.4339    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191   -0.4422    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    1.6601    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.2033    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.9312    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.4530   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    0.2603   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -0.2478    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -1.9461    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278    1.5359   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2813    2.9377   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0052    1.4457   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7079    1.8351    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8264   -0.9139    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -1.4071   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    1.8435   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    2.6083   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091    2.4640   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
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 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522345

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
18 0.06
19 0.66
2 -0.57
20 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 12 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0007F86900000001

> <PUBCHEM_MMFF94_ENERGY>
9.008

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 11527678479028063412
10666366 153 16056604244611249328
11181472 205 18058739004848730394
11315181 36 18261107492339907039
11386260 185 15195275461284176962
11408170 132 17703519783526895220
11638347 137 14346064314572110008
12091667 2 17989480832657709751
125118 31 18201996642495361184
12539765 74 18413393120598041702
13530399 1 18410298012081757013
14251764 18 18408882944958125605
14251764 46 14779260908788506855
14428016 248 18333454257007330700
14617042 71 17677056854145916196
14729087 3 17988355993354198395
14849402 71 18113338647465846812
15461852 350 16988832905268080757
15690457 1 10087644793373880428
17093844 174 16515680015127078839
1754908 1 14923943452953043864
1768 124 8069758399075846080
1768 4 17530966912266786332
195137 175 18413108355580630697
20165401 70 8718567008018769688
20621476 8 16917066663756333646
21095123 293 18408044000385859661
22224240 67 16877657967872527314
28498 318 13973970909024695654
33532 11 9943813287597839788
3711267 37 18343027722115446656
445580 37 17275388690275938331
5758199 1 18113616785353071643
59567204 34 17775002346385753113
59682541 35 15068340129306802164
9953998 17 16008751282815582485

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
35.13
1.9
1.28
10.1
1.21
0.04
21
-1.17
-0.68
-0.01
-0.19
0.42
-3.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.383

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$