18940
  -OEChem-12282222293D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.3969    0.0133   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.0951   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    1.2599   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.1320   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.2165   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    1.3615    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -1.0303   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.3075    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.3224    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -0.6086    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.8089   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -0.9209   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    2.1593   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -2.1087   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    2.3411    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -1.9403   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.2289    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.3813    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    0.5244    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    1.2590   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -0.4127    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.5586    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18940

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.15
4 -0.15
5 0.03
6 -0.15
7 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
6 1 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000049FC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5365

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409445903665050904
10219947 1 18412545422437709495
10857977 72 18409162221006552289
11062470 55 13254797940628185538
11769659 78 16588298397494461330
12032990 46 18409172086557168998
124424 183 18113328700753442829
14325111 11 18410853256984181244
16945 1 18342738524375262340
17844478 74 18113337509494159141
19026448 4 16515398586118375332
193761 8 17692250729370225636
23235685 24 18343579650754641094
23402655 69 18125419944784614613
23463225 33 18408882910883301766
23552423 10 18046341113602711308
2748010 2 18053664676807781076
29004967 10 18335144189283521585
369184 2 16845279549715631296
5084963 1 17822008705190756028

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.43
1.26
0.78
0.28
0.18
0.09
-0.96
1.5
0.12
-0.06
-0.29
-0.07
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.826

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$