20164245
  -OEChem-12282221553D

 54 53  0     0  0  0  0  0  0999 V2000
   -3.5149   -1.2275   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.0645    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -1.1691    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122    0.0169   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.4475   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943    1.2788    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.3724    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9691    1.2965   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -3.6379   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7618    2.5344    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -3.6576    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1956    2.5399   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.5818   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -1.6472    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324   -0.6240   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    0.3509    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.3748   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    2.3084    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    3.3333   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    4.2665    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -2.0799    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.3926   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.9199   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    0.2202    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.0231    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.3049   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -0.8518    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -0.1286   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -2.6052   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -3.3105    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    2.1495   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    1.4138    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -1.5072   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.1961    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609    0.4063    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    1.2003   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -3.7939   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -4.5014    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2539    3.4329   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677    2.6010    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -3.5855    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -4.6282   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7455    1.6718    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7138    3.4440    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2238    2.5158   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -2.5951   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.6371    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.6641   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    0.3909    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    1.3605   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    2.3164    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519    3.3400   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704    5.0132   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876    4.3095    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  2  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20164245

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
11 0.14
13 -0.29
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.3
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0133AE9500000001

> <PUBCHEM_MMFF94_ENERGY>
5.3025

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18129371761289078928
10533779 1 18340481257675734800
10838868 160 18340476828936516689
11135609 127 18411415072992948462
11761917 87 10879704438735370749
13530399 1 18058172718719558033
13944108 23 18413107273829400296
14142895 15 18412823565633167631
14251757 52 18335981970210587347
14344974 204 8501282624107730576
14617042 71 18411422787424014713
14919807 6 18195545882177507900
14931854 50 17774731939201705584
15152005 77 10953727933003375785
155225 6 18410293631583210962
15803439 3 16558478603669554846
2026 5 9295290534784157657
20580484 21 18338515245565589234
20609170 45 18337968814689191052
20771845 171 17202483295506600703
21057603 308 18060138747597687161
21298829 104 18409730694325073580
21344244 181 11383816170173376781
21362267 2 18189324686110179877
21585482 111 18409169943885797412
22899556 56 17462854504280505250
23522609 53 17416418563289386227
23523787 8 16128379311558831478
23523788 1 12902087779688272152
23524908 199 17846505786695150822
23569943 247 9151174268898033157
270888 7 18338797922742940938
2748736 6 18338790226118997718
33532 11 9150875184560377611
3918712 181 18341328981198571144
393628 194 18192148411593569804
444735 82 18262805051987470909
54583773 228 18341608240662714407
57676310 151 17631740365546725960
59521506 201 18200584926002284816
6327066 14 18340769351365366294

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
33.47
5.8
0.69
41.35
0.81
0
57.66
0.97
-10.33
-0.11
-0.14
0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.218

> <PUBCHEM_SHAPE_VOLUME>
259.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$