5971
  -OEChem-04232404033D

 11 10  0     0  0  0  0  0  0999 V2000
    3.1078   -0.3536   -0.0843 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.5723   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.3459    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    0.2535    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -0.2952   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.1690   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.5231    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.3188   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.1867    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    0.1878   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -1.2270   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5971

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
9
15
7
14
1
13
8
10
5
12
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.27
10 0.15
11 0.15
2 -0.55
3 0.38
4 -0.29
5 -0.3
6 0.57
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000175300000002

> <PUBCHEM_MMFF94_ENERGY>
3.0297

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13542454358809601959
11062470 55 18131913758345097280
14390081 3 13118002218564496375
16714656 1 16081088181785137759
20651381 32 17023177193736863802
29004967 10 13902194798046822327
5460574 1 8142087554619617184

> <PUBCHEM_SHAPE_MULTIPOLES>
122.35
5
0.73
0.7
0.84
0.02
-0.01
0.77
0.54
0.03
0.01
-0.08
0.03
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
212.605

> <PUBCHEM_SHAPE_VOLUME>
81.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$