5463455
  -OEChem-06052403213D

 26 25  0     0  0  0  0  0  0999 V2000
   -1.3741    0.4330   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    0.6885    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -0.1403   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    1.2010    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.4867    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.6361   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.1025   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    0.6507    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.9622    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.8237    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    1.3736   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -0.2482   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.1957    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.4562    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    2.2784    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -2.0301    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -2.0842   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.9638    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.9086    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    0.7093   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    2.1899   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    1.7307    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    0.2381    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -1.4226    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -2.8855    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -1.5134   -0.2748 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
26
10
5
8
19
25
9
6
16
20
7
13
3
29
22
12
31
14
18
24
27
28
11
30
21
2
4
15
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.28
4 -0.29
5 -0.14
6 0.14
7 0.14
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 7 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00535D9F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.303

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18130223766160786865
12932764 1 17703503393583657129
14144814 61 18272653441634552409
14325111 11 18409729577643904909
14390081 3 9223229663274083019
15310529 11 18410007741016402645
15775835 57 18410296934101994223
18186145 218 17458343013831976177
18619055 16 18411978044436328965
19422 9 18412266129547153675
20201158 50 18339359669361740359
20281407 28 18341894108214549377
20645477 70 18410570648236552295
20711985 365 18194399996294736701
20871998 22 18055636114627178870
22485316 2 18413103974481841173
23402539 116 17095792309053191748
23552423 10 18333447621076908947
3248919 1 18335125531913997697
3312278 4 18342744056472611065

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.63
1.71
0.72
1.96
0.75
0.01
0.87
-0.47
-0.78
0.01
0
-0.06
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.782

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$