14520
  -OEChem-04242402003D

 19 19  0     1  0  0  0  0  0999 V2000
   -2.9238    0.2149   -0.1326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.1148    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.8776    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    0.2870   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.1686    0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8656   -1.3844   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -1.4948   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.9154    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.1067    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.4999   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.3851    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.2954   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.2703   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -2.1501   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.8562    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.9113   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.3803   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.0051   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    1.5673   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 0.06
16 0.37
2 -0.57
3 -0.57
4 -0.73
5 0.36
7 0.23
8 0.65
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000038B800000002

> <PUBCHEM_MMFF94_ENERGY>
10.6008

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130218363007493339
12897270 3 18341053003341428070
12932741 1 17346876758612565890
12932764 1 18335138704446819256
14325111 11 18409730625415471613
15310529 11 17385719197070253199
15775835 57 18186806854876603644
16945 1 18342454824837587723
20645464 45 17346583193229317514
20871998 184 18130511928412341343
21040471 1 18125723387495066008
23552423 10 18117840134069020813
2748010 2 18125991909209127557
369184 2 17240199924018895427
5084963 1 17968090872207920720
8030462 33 18259707800366440542

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.82
1.57
0.78
2.6
0.31
0.02
-0.17
-0.46
-0.94
0.08
0.33
-0.08
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.786

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$