101337599
  -OEChem-12282221123D

 20 21  0     0  0  0  0  0  0999 V2000
    1.4281   -0.7990    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.4796    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.9068   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.4528    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.2635   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.9395   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.2038   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    0.2259    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    0.2662   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    1.4129   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.5141    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.3068   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.9992   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -2.7139   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.7157    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.3140   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -0.0218   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -1.8478    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.5365   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101337599

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.13
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 0.1
20 0.15
3 0.03
4 -0.15
5 -0.15
6 -0.11
7 0.37
8 0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 1 2 3 6 8 11 rings
6 2 3 4 5 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
060A49FF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5221

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17967813846849367228
12524768 44 18339925917902506783
12897270 3 18338234993567627757
13380535 76 18336821008624040786
16945 1 18410855498904323173
17990270 104 18410292497332218546
18185500 45 18411418414392381162
193761 8 18194402186870326532
19973954 147 18410577279602376753
20201158 50 18409162229517475875
21040471 1 17762055840932298308
21501502 16 18410855460365558127
23402655 69 18341035373155066077
23463225 33 18334851728033662464
23552423 10 18335704970019982655
23559900 14 18270409279148523646
241688 4 18049724018617821704
2748010 2 18266457607380210445
5084963 1 17914342517657681752
528886 8 18267017447766824904
53812653 166 18342735247484286984
63268167 104 18410858724466986689
66348 1 18411420587635283447
7364860 26 18343581833020150506

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.52
2.2
0.61
0.77
0.36
0
0.27
0
-0.77
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.915

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$