259712
  -OEChem-04192414063D

 19 19  0     1  0  0  0  0  0999 V2000
    0.0177    0.1999    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.6955   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    1.1409   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.2610    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -0.7929    0.5679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1473   -1.6186   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -0.0685    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.6542   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.0805   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -1.3823    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -2.4070    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   -2.0686   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.0699   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    0.6430    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.0650    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.7481   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.8652   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    2.4259    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.7250   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259712

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
19 0.06
2 -0.56
3 -0.57
4 0.56
5 0.34
6 0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003F68000000002

> <PUBCHEM_MMFF94_ENERGY>
16.4436

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.423

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8186123192949321310
16945 1 18334856138400696378
18185500 45 17186439582135864014
21040471 1 18272655683275112914
24536 1 17915487023294246394
29004967 10 18338242565494795818
5084963 1 18343022237130271379

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.65
1.48
0.93
0.16
0.18
0.01
0.55
-0.32
0.07
0.33
-0.18
-0.1
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.068

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$