638047
  -OEChem-04272401133D

 23 22  0     1  0  0  0  0  0999 V2000
    0.2270   -0.6166   -0.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7794    0.5662   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.2799    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.8995    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.2591   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    1.0659    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.9048   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -0.8506   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.3973   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -0.1098    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.1538    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -2.7157    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -1.7664    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.2313   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.1341   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    1.1687   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -0.4714   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.9079    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    1.4279    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2884    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9995   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.7754   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.8446   -0.2126 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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638047

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 7 hydrophobe
3 2 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009BC5F00000002

> <PUBCHEM_MMFF94_ENERGY>
7.6588

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17839452293919559739
20096714 4 18340774723820476460
21040471 1 18335695057383104558
23211744 41 16660914466388344381
23552333 60 18053931867118864809
24536 1 18272380779978069396
29004967 10 17969788484181315617
5084963 1 18269548360557225550
5943 1 13165740857527112099

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.65
1.53
1
0.73
0.71
-0.17
-0.91
0.65
-0.05
-0.3
-0.34
-0.23
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.825

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$